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Geometrical and electronic structures of small Co–Mo nanoclusters

机译：小型Co-Mo纳米团簇的几何和电子结构

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The geometries, energetics and electronic structures of Co13, Mo13, Co12Mo and Mo12Co clusters are systematically investigated by using the first principles method combined with a genetic algorithm. A new candidate is found for the ground-state geometry of Mo13. Compared to the ground-state geometry of Co13 possessing high stability, there are many isomers energetically closer to the ground-state of Mo13. The relatively high stability of the pure Co13 can be reduced by doping, but the isomerization near the ground-state of the pure Mo13 can be suppressed by doping. With respect to that of the central doping Mo atom in the high symmetric close-packed geometry, there are significantly more d electrons near the Fermi energy of the Mo atom in the ground-state Co12Mo cluster and as a result the d–d hybridization between the doped atom and the matrix is significantly enhanced. In contrast, compared to the excited structure with a relatively higher energy, the d–d hybridization near the Fermi energy between the doped atom and the matrix of the ground-state Mo12Co cluster is significantly decreased, which implies that the d–d hybridization near the Fermi energy between the doped atom and the matrix is strongly influenced by the component ratio and geometry of the cluster, and the competition between them can have a crucial impact on the catalytic property of the mixed cluster. An explanation is proposed for the excellent catalytic abilities of the Co–Mo alloy nanoclusters with approaching component ratios in the catalytic growth of carbon nanotubes.
机译：Co 13 ，Mo 13 ，Co 12的几何，能级和电子结构利用第一原理方法结合遗传算法，对 Mo和Mo 12 Co团簇进行了系统的研究。 Mo 13 的基态几何找到了一个新的候选者。与具有较高稳定性的Co 13 的基态几何形状相比，有许多异构体在能量上更接近Mo 13 sub> 。纯Co 13 的相对较高的稳定性可以通过掺杂降低，但是纯Mo 13 可以通过掺杂来抑制。关于高对称密堆积几何中的中心掺杂Mo原子，在基态Co 12 的Mo原子的费米能附近有明显更多的d电子。 Mo团簇，因此大大增强了掺杂原子与基体之间的d–d杂化。相比之下，与具有相对较高能量的激发结构相比，掺杂原子与基态Mo 12 Co团簇显着减少，这表明掺杂原子与基体之间费米能量附近的d-d杂化受到团簇的组分比和几何形状的强烈影响，它们之间的竞争对混合团簇的催化性能。对于碳纳米管催化生长中接近组成比的Co-Mo合金纳米团簇具有出色的催化能力，提出了一种解释。

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